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Concepts And Applications Of Molecular Similarity
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Book Synopsis Concepts and Applications of Molecular Similarity by : Mark A. Johnson
Download or read book Concepts and Applications of Molecular Similarity written by Mark A. Johnson and published by Wiley-Interscience. This book was released on 1990-09-24 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt: Offers authoritative overviews of topics related to the definition, computation and application of molecular similarity and emphasizes current research trends with molecular similarity as the unifying concept. Introduces and defines the concept of molecular similarity and explains how it can be used to explore the data containing 2-D and 3-D chemical information. Addresses the basic problem of relating chemical structures to their associated chemical and biological properties. Final chapters illustrate the use of similarity arguments in the study of chemical reaction pathways and present theoretical approaches to the concept of molecular similarity.
Book Synopsis Drug Discovery and Development, Volume 1 by : Mukund S. Chorghade
Download or read book Drug Discovery and Development, Volume 1 written by Mukund S. Chorghade and published by John Wiley & Sons. This book was released on 2006-07-18 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: From first principles to real-world applications -- here is the first comprehensive guide to drug discovery and development Modern drug discovery and development require the collaborative efforts of specialists in a broadarray of scientific, technical, and business disciplines--from biochemistry to molecular biology, organic chemistry to medicinal chemistry, pharmacology to marketing. Yet surprisingly, until now, there were no authoritative references offering a complete, fully integrated picture of the process. The only comprehensive guide of its kind, this groundbreaking two-volume resource provides an overview of the entire sequence of operations involved in drug discovery and development--from initial conceptualization to commercialization to clinicians and medical practitioners. Volume 1: Drug Discovery describes all the steps in the discovery process, including conceptualizing a drug, creating a library of candidates for testing, screening candidates for in vitro and in vivo activity, conducting and analyzing the results of clinical trials, and modifying a drug as necessary. Volume 2: Drug Development delves into the nitty-gritty details of optimizing the synthetic route, drug manufacturing, outsourcing, and marketing--including drug coloring and delivery methods. Featuring contributions from a world-class team of experts, Drug Discovery and Development: * Features fascinating case studies, including the discovery and development of erythromycin analogs, Tagamet, and Ultiva (remifentanil) * Discusses the discovery of medications for bacterial infections, Parkinson's disease, psoriasis, peptic ulcers, atopic dermatitis, asthma, and cancer * Includes chapters on combinatorial chemistry, molecular biology-based drug discovery, genomics, and chemogenomics Drug Discovery and Development is an indispensable working resource for industrialchemists, biologists, biochemists, and executives who work in the pharmaceutical industry.
Book Synopsis Molecular Design by : Gisbert Schneider
Download or read book Molecular Design written by Gisbert Schneider and published by John Wiley & Sons. This book was released on 2008-02-26 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kleine Moleküle für Einsteiger: Dieser für Lehre und Selbststudium gleichermaßen geeignete Band behandelt den computergestützten Entwurf von Wirkstoffen, Enzyminhibitoren, Sonden und Markern für Biomoleküle und führt den Leser bis zum ersten eigenen De-Novo-Design eines funktionellen Moleküls. Gestützt auf lange Erfahrung im Molecular-Modeling-Umfeld erläutern die Autoren, welche Fragen mit den beschriebenen Methoden beantwortet werden können (und welche nicht).
Book Synopsis Advances in Molecular Similarity by : R. Carbó-Dorca
Download or read book Advances in Molecular Similarity written by R. Carbó-Dorca and published by Elsevier. This book was released on 1999-02-18 with total page 313 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experimentalists. The aim of this volume is to present an overview of the current methodologies of molecular similarity studies, and to point out new challenges, unsolved problems, and areas where important new advances can be expected.
Book Synopsis Advances in Molecular Similarity by : R. Carbo-Dorca
Download or read book Advances in Molecular Similarity written by R. Carbo-Dorca and published by Elsevier. This book was released on 1996-12-17 with total page 305 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this text is to provide reviews and monographs on topics involving molecular similarity, ranging from the fundamental physical properties underlying molecular behaviour to applications in industrially important fields such as pharmaceutical drug design and molecular engineering. The editors hope that this series will encourage new ideas and approaches, help to systematize the rapidly accumulating new chemical information, and make chemistry better understood and better applied.
Book Synopsis Advanced Concepts and Applications by : Fidele Ntie-Kang
Download or read book Advanced Concepts and Applications written by Fidele Ntie-Kang and published by Walter de Gruyter GmbH & Co KG. This book was released on 2021-11-22 with total page 343 pages. Available in PDF, EPUB and Kindle. Book excerpt: Vol. 2 of Chemoinformatics of Natural Products introduces the reader to the currently available tools for toxicity prediction, drug property prediction, an enumeration of compounds, scaffolds and functional groups in nature, computational methods for lead identification, metabolite biosynthesis, etc. Selected case studies and hands-on tutorial exercises have been included.
Book Synopsis Chemoinformatics for Drug Discovery by : Jürgen Bajorath
Download or read book Chemoinformatics for Drug Discovery written by Jürgen Bajorath and published by John Wiley & Sons. This book was released on 2013-09-25 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics strategies to improve drug discovery results With contributions from leading researchers in academia and the pharmaceutical industry as well as experts from the software industry, this book explains how chemoinformatics enhances drug discovery and pharmaceutical research efforts, describing what works and what doesn't. Strong emphasis is put on tested and proven practical applications, with plenty of case studies detailing the development and implementation of chemoinformatics methods to support successful drug discovery efforts. Many of these case studies depict groundbreaking collaborations between academia and the pharmaceutical industry. Chemoinformatics for Drug Discovery is logically organized, offering readers a solid base in methods and models and advancing to drug discovery applications and the design of chemoinformatics infrastructures. The book features 15 chapters, including: What are our models really telling us? A practical tutorial on avoiding common mistakes when building predictive models Exploration of structure-activity relationships and transfer of key elements in lead optimization Collaborations between academia and pharma Applications of chemoinformatics in pharmaceutical research experiences at large international pharmaceutical companies Lessons learned from 30 years of developing successful integrated chemoinformatic systems Throughout the book, the authors present chemoinformatics strategies and methods that have been proven to work in pharmaceutical research, offering insights culled from their own investigations. Each chapter is extensively referenced with citations to original research reports and reviews. Integrating chemistry, computer science, and drug discovery, Chemoinformatics for Drug Discovery encapsulates the field as it stands today and opens the door to further advances.
Book Synopsis Handbook of Molecular Descriptors by : Roberto Todeschini
Download or read book Handbook of Molecular Descriptors written by Roberto Todeschini and published by John Wiley & Sons. This book was released on 2008-07-11 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures. This is the most comprehensive collection of molecular descriptors and presents a detailed review from the origins of this research field up to present day. This practically oriented reference book gives a thorough overview of the different molecular descriptors representations and their corresponding molecular descriptors. All descriptors are listed with their definition, symbols and labels, formulas, some numerical examples, data and molecular graphs, while numerous figures and tables aid comprehension of the definitions. Cross-references throughout, a list of acronyms and notations allow easy access to the information needed to solve a specific research problem. Examples of descriptor calculations along with tables of descriptor values for a set of selected reference compounds and an up-to-date reference list add to the practical value of the book, making it an invaluable guide for all those dealing with bioactive molecules as well as for researchers.
Book Synopsis Chemoinformatics and Computational Chemical Biology by : Jürgen Bajorath
Download or read book Chemoinformatics and Computational Chemical Biology written by Jürgen Bajorath and published by Humana Press. This book was released on 2010-09-22 with total page 588 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular BiologyTM series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.
Book Synopsis Advances in QSAR Modeling by : Kunal Roy
Download or read book Advances in QSAR Modeling written by Kunal Roy and published by Springer. This book was released on 2017-05-22 with total page 555 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book covers theoretical background and methodology as well as all current applications of Quantitative Structure-Activity Relationships (QSAR). Written by an international group of recognized researchers, this edited volume discusses applications of QSAR in multiple disciplines such as chemistry, pharmacy, environmental and agricultural sciences addressing data gaps and modern regulatory requirements. Additionally, the applications of QSAR in food science and nanoscience have been included – two areas which have only recently been able to exploit this versatile tool. This timely addition to the series is aimed at graduate students, academics and industrial scientists interested in the latest advances and applications of QSAR.
Book Synopsis De novo Molecular Design by : Gisbert Schneider
Download or read book De novo Molecular Design written by Gisbert Schneider and published by John Wiley & Sons. This book was released on 2013-10-10 with total page 540 pages. Available in PDF, EPUB and Kindle. Book excerpt: Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.
Book Synopsis Modern Methods of Drug Discovery by : Alexander Hillisch
Download or read book Modern Methods of Drug Discovery written by Alexander Hillisch and published by Birkhäuser. This book was released on 2012-11-28 with total page 294 pages. Available in PDF, EPUB and Kindle. Book excerpt: Research in the pharmaceutical industry today is in many respects quite different from what it used to be only fifteen years ago. There have been dramatic changes in approaches for identifying new chemical entities with a desired biological activity. While chemical modification of existing leads was the most important approach in the 1970s and 1980s, high-throughput screening and structure-based design are now major players among a multitude of methods used in drug discov ery. Quite often, companies favor one of these relatively new approaches over the other, e.g., screening over rational design, or vice versa, but we believe that an intelligent and concerted use of several or all methods currently available to drug discovery will be more successful in the medium term. What has changed most significantly in the past few years is the time available for identifying new chemical entities. Because of the high costs of drug discovery projects, pressure for maximum success in the shortest possible time is higher than ever. In addition, the multidisciplinary character of the field is much more pronounced today than it used to be. As a consequence, researchers and project managers in the pharmaceutical industry should have a solid knowledge of the more important methods available to drug discovery, because it is the rapidly and intelligently combined use of these which will determine the success or failure of preclinical projects.
Book Synopsis Molecular Modeling and Prediction of Bioactivity by : Klaus Gundertofte
Download or read book Molecular Modeling and Prediction of Bioactivity written by Klaus Gundertofte and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 490 pages. Available in PDF, EPUB and Kindle. Book excerpt: Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration. For any set of compounds, these relationships are by necessity complicated, particularly when the properties are of biological nature. To investigate and utilize such complicated relationships, henceforth abbreviated SAR for structure-activity relationships, and QSAR for quantitative SAR, we need a description of the variation in chemical structure of relevant compounds and biological targets, good measures of the biological properties, and, of course, an ability to synthesize compounds of interest. In addition, we need reasonable ways to construct and express the relationships, i. e. , mathematical or other models, as well as ways to select the compounds to be investigated so that the resulting QSAR indeed is informative and useful for the stated purposes. In the present context, these purposes typically are the conceptual understanding of the SAR, and the ability to propose new compounds with improved property profiles. Here we discuss the two latter parts of the SARlQSAR problem, i. e. , reasonable ways to model the relationships, and how to select compounds to make the models as "good" as possible. The second is often called the problem of statistical experimental design, which in the present context we call statistical molecular design, SMD. 1.
Book Synopsis Annual Reports in Medicinal Chemistry by : David Robertson
Download or read book Annual Reports in Medicinal Chemistry written by David Robertson and published by Academic Press. This book was released on 1998-10-21 with total page 481 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Medicinal Chemistry provides timely and critical reviews of important topics in medicinal chemistry together with an emphasis on emerging topics in the biological sciences, which are expectedto provide the basis for entirely new future therapies.
Book Synopsis Molecular Diversity in Drug Design by : P.M. Dean
Download or read book Molecular Diversity in Drug Design written by P.M. Dean and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 261 pages. Available in PDF, EPUB and Kindle. Book excerpt: High-throughput screening and combinatorial chemistry are two of the most potent weapons ever to have been used in the discovery of new drugs. At a stroke, it seems to be possible to synthesise more molecules in a month than have previously been made in the whole of the distinguished history of organic chemistry, Furthermore, all the molecules can be screened in the same short period. However, like any weapons of immense power, these techniques must be used with care, to achieve maximum impact. The costs of implementing and running high-throughput screening and combinatorial chemistry are high, as large dedicated facilities must be built and staffed. In addition, the sheer number of chemical leads generated may overwhelm the lead optimisation teams in a hail of friendly fire. Mother nature has not entirely surrendered, as the number of building blocks that could be used to build libraries would require more atoms than there are in the universe. In addition, the progress made by the Human Genome Project has uncovered many proteins with different functions but related binding sites, creating issues of selectivity. Advances in the new field of pharmacogenomics will produce more of these challenges. There is a real need to make hi- throughput screening and combinatorial chemistry into 'smart' weapons, so that their power is not dissipated. That is the challenge for modellers, computational chemists, cheminformaticians and IT experts. In this book, we have broken down this grand challenge into key tasks.
Book Synopsis Reviews in Computational Chemistry, Volume 21 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 21 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2005-05-06 with total page 475 pages. Available in PDF, EPUB and Kindle. Book excerpt: REVIEWS IN COMPUTATIONAL CHEMISTRY Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." --JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." --JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Book Synopsis Computational Toxicology by : Orazio Nicolotti
Download or read book Computational Toxicology written by Orazio Nicolotti and published by Springer Nature. This book was released on with total page 441 pages. Available in PDF, EPUB and Kindle. Book excerpt:
